Proposal of Design Rule of ppm-Level Dopants for New Catalyst Development by Computational Chemistry Approach

摘要

Experimentally, it is well known that ppm-level dopants increase the catalytic activity and selectivity of a lot of catalysts. However, the effects of ppm-level dopants have not been clarified theoretically and experimentally because of their too small concentration. In the present paper, we succeeded in the development of "Design Rule of ppm-Level Dopants in Catalysts". This theory indicates that the excess electrons produced by n-type dopants are localized at the surface of catalyst particles and these localized electrons significantly change the catalytic activities, selectivities, and deactivation properties. Moreover, we succeeded in the design of new catalysts, according to the above new "Design Rule".